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NCID-ZINC01758296

 MMsINC code: MMs02365881
Type: Tautomer
Formula: C16H20N2
SMILES:   [nH]1cc(c2c1cccc2)CCNCC1CC=CC1
InChI:   InChI=1/C16H20N2/c1-2-6-13(5-1)11-17-10-9-14-12-18-16-8-4-3-7-15(14)16/h1-4,7-8,12-13,17-18H,5-6,9-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.35 g/mol  logS: -1.97158  SlogP: 3.26617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411585  Sterimol/B1: 2.51583  Sterimol/B2: 2.88602  Sterimol/B3: 3.66831
  Sterimol/B4: 6.61256  Sterimol/L: 16.4684 
 
 Surface and Volume Properties
  Accessible surface: 518.15  Positive charged surface: 347.847  Negative charged surface: 165.584  Volume: 260.25
  Hydrophobic surface: 418.814  Hydrophilic surface: 99.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02365880
NCID-ZINC01758296